Molecular-dynamics simulations of crystal growth from melted Si: Self-interstitial formation and migration

Abstract

Molecular-dynamics simulations of crystal growth from melted Si have been performed using the Tersoff potential to analyze the defect formation and migration processes. We observed that a five-membered ring generated at the solid/liquid interface initiated self-interstitial defect formation. The formation and migration energies of the obtained defect were calculated to be 3.85 and 0.94 eV, respectively. The sum of the calculated formation and migration energies, 4.79 eV, is in good agreement with the experimental activation energy of self-diffusion in crystal Si.